Dispersion of Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability of C11H8N2O (o-Methoxydicyanovinylbenzene) Crystals

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43884027" target="_blank" >RIV/60076658:12520/12:43884027 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/jp3074128" target="_blank" >http://dx.doi.org/10.1021/jp3074128</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jp3074128" target="_blank" >10.1021/jp3074128</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dispersion of Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability of C11H8N2O (o-Methoxydicyanovinylbenzene) Crystals

Popis výsledku v původním jazyce

Linear and nonlinear optical susceptibility dispersion and hyperpolarizability of C11H8N2O, o-methoxydicyanovinylbenzene, Crystals were performed by Means of density functional theory (DFT). The exchange and correlation potential was described within a framework of the local density approximation (CA-LDA) and :gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnsonpotential (mBJ) were used for the electronic crystal structure and optical susceptibility dispersion calculations. We have established systematically increasing energy gap from 2.25 eV (LDA) 234 eV (GGA) 2.50 eV. (EVGGA) and 2.96 eV (mBJ). The crystal possesses a direct band gap which is an important. key factor to make the crystal optically active with high linear and nonlinear. optical Susceptibilities and,hyperpolarizability. Additionally, the studied crystal has a considerable aniso

Název v anglickém jazyce

Dispersion of Linear, Nonlinear Optical Susceptibilities and Hyperpolarizability of C11H8N2O (o-Methoxydicyanovinylbenzene) Crystals

Popis výsledku anglicky

Linear and nonlinear optical susceptibility dispersion and hyperpolarizability of C11H8N2O, o-methoxydicyanovinylbenzene, Crystals were performed by Means of density functional theory (DFT). The exchange and correlation potential was described within a framework of the local density approximation (CA-LDA) and :gradient approximation (GGA) based on exchange-correlation energy optimization to calculate the total energy. Engel-Vosko generalized gradient approximation (EV-GGA) and the modified Becke-Johnsonpotential (mBJ) were used for the electronic crystal structure and optical susceptibility dispersion calculations. We have established systematically increasing energy gap from 2.25 eV (LDA) 234 eV (GGA) 2.50 eV. (EVGGA) and 2.96 eV (mBJ). The crystal possesses a direct band gap which is an important. key factor to make the crystal optically active with high linear and nonlinear. optical Susceptibilities and,hyperpolarizability. Additionally, the studied crystal has a considerable aniso

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

—

Svazek periodika

116

Číslo periodika v rámci svazku

45

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

13338-13343

Kód UT WoS článku

000311192000005

EID výsledku v databázi Scopus

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